>compound Callistephin_Callistephin
#instrument UPLC Q-Tof Premier, Waters
>formula C21H21O10
#smiles OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)ccc(O)c2
#RECORD LC-ESI-QTOF_train_data/PR100250.txt;LC-ESI-QTOF_train_data/PR100672.txt
>charge 1
>ionization [M]+
>parentmass 433.11347

>collision 5-60
121.0305 689.3
197.0629 218.7
271.0618 8614.0
433.1134 1012.0

>collision 5-60
147.0082 199.5
148.0172 86.7
195.0465 74.45
196.0528 53.39
211.0396 69.29
224.0474 102.0
239.0361 104.8
240.044 77.13
241.0509 96.49
268.0385 691.2
269.0459 1024.0
431.0978 451.1

